ChemSpider 2D Image | 1-(2-Chloro-benzyl)-3-methyl-1,3-dihydro-benzoimidazol-2-one | C15H13ClN2O

1-(2-Chloro-benzyl)-3-methyl-1,3-dihydro-benzoimidazol-2-one

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID666144

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Chlorbenzyl)-3-methyl-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-methyl-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-méthyl-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-(2-Chloro-benzyl)-3-methyl-1,3-dihydro-benzoimidazol-2-one
2H-Benzimidazol-2-one, 1-[(2-chlorophenyl)methyl]-1,3-dihydro-3-methyl- [ACD/Index Name]
1-(2-chlorobenzyl)-3-methyl-benzimidazol-2-one
1-[(2-chlorophenyl)methyl]-3-methylbenzimidazol-2-one
309938-41-8 [RN]
51771-25-6 [RN]
AC1LFXVS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11245001 [DBID]
BAS 01403332 [DBID]
BIM-0005766.P001 [DBID]
CBMicro_005975 [DBID]
EU-0005647 [DBID]
ZINC00233374 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 399.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.3±22.1 °C
Index of Refraction: 1.646
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.47
ACD/KOC (pH 5.5): 2515.43
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.48
ACD/KOC (pH 7.4): 2515.49
Polar Surface Area: 24 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 207.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    Subcooled liquid VP: 8.85E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.817
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0444 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.828E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -6.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4353
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0826
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4165
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00118 Pa (8.85E-006 mm Hg)
  Log Koa (Koawin est  ): 10.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0841 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5534 E-12 cm3/molecule-sec
      Half-Life =     0.852 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3613
      Log Koc:  3.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.234 (BCF = 171.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.614E+004  hours   (3172 days)
    Half-Life from Model Lake : 8.307E+005  hours   (3.461E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0869          20.4         1000       
   Water     12              900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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